NEW APPROACH TO ESTIMATE DISSOLVED STRUCTURE OF IONS IN SOLUTION -- EXTRACTION OF PURE UV/V SPECTRUM USING FACTOR ANALYSIS AND ITS SIMULATION USING MO CALCULATION --

被引：6

作者：

Ozeki, Toru ^{[1
]}

Adachi, Hirohiko ^{[1
]}

Ikeda, Shigero ^{[2
]}

机构：

[1] Hyogo Univ Teacher Educ, Kato, Hyogo 67314, Japan

[2] Ryukoku Univ, Fac Sci & Technol, Dept Chem Mat, Otsu, Shiga 52021, Japan

来源：

ANALYTICAL SCIENCES | 1991年 / 7卷

关键词：

factor analysis with equilibrium constraints; DV-X alpha method; molybdate ion; UV/V spectra;

D O I：

10.2116/analsci.7.Supple_713

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

So far, if a species in solution exists in relation with some equilibria and its concentration is only a part of the total amount of the conjugating species, the estimation of the structure of the species in the solution has been very difficult. Recently. we developed a new approach which makes the estimation possible: The factor analysis with equilibrium constraints is applied to the UV/V spectra of the sample solutions with various pH values to extract the pure component spectrum of the target species; and this spectrum is simulated by the DV-X alpha molecular orbital calculation, changing the structure model of the species.

引用

页码：713 / 716

页数：4